N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-(hydroxymethyl)cyclopropane-1-carboxamide

• ChemBase ID: 595179
• Molecular Formular: C18H19F2N3O2
• Molecular Mass: 347.3591664
• Monoisotopic Mass: 347.1445333
• SMILES: n1(c2c(cn1)C(NC(=O)C1(CC1)CO)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: OCC1(CC1)C(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H19F2N3O2/c19-11-6-12(20)8-13(7-11)23-16-3-1-2-15(14(16)9-21-23)22-17(25)18(10-24)4-5-18/h6-9,15,24H,1-5,10H2,(H,22,25)
• InChIKey: LJKOLVCCBNUODW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
• Synonyms: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-(hydroxymethyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.730148
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0969286
• LogD (pH = 7.4): 2.0970063
• Log P: 2.0970092
• Molar Refractivity: 88.6579 cm^3
• Polarizability: 33.67558 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.98
• LOG S: -3.42
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4